N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide

C15H18N2O2 — CID 54416588

IUPACN-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10(18)13(9-16)14(19)17-12-7-5-11(6-8-12)15(2,3)4/h5-8,13H,1-4H3,(H,17,19)
InChIKeyVXWQLVPCZPRWSG-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.65
Rot. Bonds3

About N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide

N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide (PubChem CID 54416588) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
PubChem CID54416588
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18N2O2/c1-10(18)13(9-16)14(19)17-12-7-5-11(6-8-12)15(2,3)4/h5-8,13H,1-4H3,(H,17,19)
InChIKeyVXWQLVPCZPRWSG-UHFFFAOYSA-N
XLogP2.65
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
N-[5-(4-tert-butylphenyl)furan-2-yl]-2-cyano-3-oxobutanamide
CID 57250308
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide
CID 54542858
2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide
CID 54016391
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627
1-N,2-N,3-N,4-N-tetrakis(4-tert-butylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992353
N-(4-tert-butylphenyl)-2,2-diphenylacetamide
CID 7914210
N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
CID 107903592
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide (CID 54416588) is N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide?
The InChIKey is VXWQLVPCZPRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(18)13(9-16)14(19)17-12-7-5-11(6-8-12)15(2,3)4/h5-8,13H,1-4H3,(H,17,19).
What are the key properties of N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide?
N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide has a molecular weight of 258.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide is sourced from PubChem (CID 54416588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).